REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2idh_1_D DATA FIRST_RESID 252 DATA SEQUENCE GSDLPAGWMR VQDTSGTYYW HIPTGTTQWE PPGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 252 G HA2 0.000 nan 3.960 nan 0.000 0.244 252 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 252 G C 0.000 174.903 174.900 0.005 0.000 0.946 252 G CA 0.000 45.102 45.100 0.004 0.000 0.502 253 S N -1.407 114.296 115.700 0.006 0.000 2.634 253 S HA 0.557 5.027 4.470 -0.000 0.000 0.296 253 S C -0.452 174.145 174.600 -0.006 0.000 1.104 253 S CA -0.483 57.722 58.200 0.008 0.000 0.920 253 S CB 1.815 65.029 63.200 0.024 0.000 1.111 253 S HN 0.400 nan 8.310 nan 0.000 0.493 254 D N 1.614 122.004 120.400 -0.016 0.000 2.340 254 D HA 0.175 4.815 4.640 -0.000 0.000 0.220 254 D C -0.152 176.095 176.300 -0.089 0.000 1.039 254 D CA 0.397 54.362 54.000 -0.059 0.000 0.866 254 D CB 0.025 40.782 40.800 -0.071 0.000 0.913 254 D HN 0.359 nan 8.370 nan 0.000 0.523 255 L N 2.748 123.961 121.223 -0.017 0.000 2.261 255 L HA 0.275 4.615 4.340 -0.000 0.000 0.289 255 L C -1.969 174.931 176.870 0.051 0.000 1.059 255 L CA -1.669 53.183 54.840 0.020 0.000 0.816 255 L CB 0.675 42.812 42.059 0.130 0.000 1.191 255 L HN -0.275 nan 8.230 nan 0.000 0.431 256 P HA 0.111 nan 4.420 nan 0.000 0.273 256 P C -0.371 177.078 177.300 0.249 0.000 1.250 256 P CA -0.585 62.591 63.100 0.126 0.000 0.793 256 P CB 0.535 32.309 31.700 0.124 0.000 1.011 257 A N 0.850 123.776 122.820 0.177 0.000 2.566 257 A HA 0.369 4.689 4.320 -0.000 0.000 0.245 257 A C 1.485 179.173 177.584 0.173 0.000 1.056 257 A CA 0.915 53.034 52.037 0.136 0.000 0.757 257 A CB -1.612 17.438 19.000 0.084 0.000 0.979 257 A HN 0.934 nan 8.150 nan 0.000 0.508 258 G N 1.080 109.908 108.800 0.047 0.000 2.213 258 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 258 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 258 G C -0.090 174.663 174.900 -0.245 0.000 0.991 258 G CA 0.230 45.230 45.100 -0.167 0.000 0.629 258 G HN 0.797 nan 8.290 nan 0.000 0.517 259 W N 0.996 122.295 121.300 -0.001 0.000 2.496 259 W HA 0.842 5.501 4.660 -0.000 0.000 0.327 259 W C 0.391 176.924 176.519 0.024 0.000 1.086 259 W CA -0.906 56.461 57.345 0.035 0.000 1.222 259 W CB 1.109 30.637 29.460 0.112 0.000 1.304 259 W HN -0.077 nan 8.180 nan 0.000 0.547 260 M N 2.496 122.307 119.600 0.352 0.000 2.591 260 M HA 0.419 4.898 4.480 -0.000 0.000 0.306 260 M C -0.556 175.951 176.300 0.344 0.000 1.190 260 M CA -1.211 54.261 55.300 0.288 0.000 0.889 260 M CB 2.210 34.966 32.600 0.260 0.000 1.728 260 M HN 0.441 nan 8.290 nan 0.000 0.458 261 R N 1.162 121.767 120.500 0.176 0.000 2.265 261 R HA 0.659 4.999 4.340 -0.000 0.000 0.319 261 R C -1.672 174.528 176.300 -0.166 0.000 1.006 261 R CA -0.325 55.721 56.100 -0.091 0.000 0.880 261 R CB 0.873 31.157 30.300 -0.028 0.000 1.077 261 R HN 0.564 nan 8.270 nan 0.000 0.454 262 V N 4.755 124.430 119.914 -0.399 0.000 2.495 262 V HA 0.327 4.447 4.120 -0.000 0.000 0.298 262 V C -0.414 175.319 176.094 -0.601 0.000 1.031 262 V CA -0.637 61.372 62.300 -0.485 0.000 0.871 262 V CB 1.707 33.108 31.823 -0.703 0.000 0.988 262 V HN 0.793 nan 8.190 nan 0.000 0.432 263 Q N 2.858 122.450 119.800 -0.346 0.000 2.353 263 Q HA 0.596 4.936 4.340 -0.000 0.000 0.268 263 Q C -1.448 174.471 176.000 -0.136 0.000 1.045 263 Q CA -0.624 55.044 55.803 -0.226 0.000 0.811 263 Q CB 2.545 31.215 28.738 -0.113 0.000 1.305 263 Q HN 1.015 nan 8.270 nan 0.000 0.447 264 D N -0.756 119.617 120.400 -0.045 0.000 2.825 264 D HA 0.088 4.728 4.640 -0.000 0.000 0.327 264 D C 0.698 177.033 176.300 0.059 0.000 1.277 264 D CA -0.075 53.932 54.000 0.013 0.000 0.950 264 D CB -0.053 40.765 40.800 0.030 0.000 1.438 264 D HN 0.463 nan 8.370 nan 0.000 0.526 265 T N -2.452 112.135 114.554 0.054 0.000 2.869 265 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 265 T C 1.599 176.356 174.700 0.096 0.000 1.082 265 T CA 2.102 64.238 62.100 0.060 0.000 1.123 265 T CB -0.772 68.121 68.868 0.041 0.000 0.856 265 T HN 0.487 nan 8.240 nan 0.000 0.499 266 S N 0.192 115.974 115.700 0.137 0.000 2.501 266 S HA 0.541 5.011 4.470 -0.000 0.000 0.220 266 S C 1.207 175.982 174.600 0.292 0.000 0.997 266 S CA 0.210 58.517 58.200 0.180 0.000 0.919 266 S CB -0.221 63.064 63.200 0.142 0.000 0.778 266 S HN 1.248 nan 8.310 nan 0.000 0.523 267 G N -0.435 108.545 108.800 0.300 0.000 2.302 267 G HA2 0.288 4.248 3.960 -0.000 0.000 0.264 267 G HA3 0.288 4.248 3.960 -0.000 0.000 0.264 267 G C -1.350 173.733 174.900 0.305 0.000 1.335 267 G CA -0.368 44.950 45.100 0.364 0.000 0.982 267 G HN 0.284 nan 8.290 nan 0.000 0.473 268 T N 1.200 115.971 114.554 0.362 0.000 2.812 268 T HA 0.755 5.105 4.350 -0.000 0.000 0.282 268 T C -0.845 173.951 174.700 0.160 0.000 0.990 268 T CA 0.108 62.259 62.100 0.086 0.000 0.960 268 T CB 0.998 69.898 68.868 0.054 0.000 0.948 268 T HN 1.103 nan 8.240 nan 0.000 0.438 269 Y N 0.465 120.604 120.300 -0.269 0.000 2.840 269 Y HA 0.788 5.338 4.550 -0.000 0.000 0.324 269 Y C -2.034 173.530 175.900 -0.560 0.000 1.378 269 Y CA -1.914 55.975 58.100 -0.352 0.000 1.077 269 Y CB 0.964 39.067 38.460 -0.596 0.000 1.361 269 Y HN 0.475 nan 8.280 nan 0.000 0.459 270 Y N 0.028 120.510 120.300 0.304 0.000 2.446 270 Y HA 0.493 5.043 4.550 -0.000 0.000 0.345 270 Y C -1.361 174.934 175.900 0.658 0.000 0.984 270 Y CA -0.946 57.398 58.100 0.407 0.000 1.058 270 Y CB 2.097 40.735 38.460 0.296 0.000 1.220 270 Y HN 0.763 nan 8.280 nan 0.000 0.455 271 W N 4.807 126.435 121.300 0.547 0.000 2.830 271 W HA 0.352 5.011 4.660 -0.001 0.000 0.335 271 W C -1.610 174.880 176.519 -0.047 0.000 1.043 271 W CA -1.104 56.379 57.345 0.230 0.000 1.239 271 W CB 0.812 30.326 29.460 0.090 0.000 1.378 271 W HN 0.571 nan 8.180 nan 0.000 0.456 272 H N 7.363 125.873 119.070 -0.933 0.000 2.640 272 H HA 0.218 4.774 4.556 -0.000 0.000 0.297 272 H C 1.165 175.778 175.328 -1.191 0.000 1.073 272 H CA 0.081 55.236 56.048 -1.488 0.000 1.305 272 H CB 1.005 29.677 29.762 -1.816 0.000 1.404 272 H HN 0.676 nan 8.280 nan 0.000 0.459 273 I N 6.274 125.894 120.570 -1.582 0.000 2.163 273 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 273 I C -0.633 175.025 176.117 -0.764 0.000 1.085 273 I CA 0.776 61.252 61.300 -1.374 0.000 1.347 273 I CB -1.106 36.240 38.000 -1.090 0.000 1.044 273 I HN 0.548 nan 8.210 nan 0.000 0.408 274 P HA -0.137 nan 4.420 nan 0.000 0.217 274 P C 1.452 178.599 177.300 -0.254 0.000 1.150 274 P CA 1.777 64.600 63.100 -0.463 0.000 0.832 274 P CB -0.149 31.285 31.700 -0.443 0.000 0.787 275 T N -6.394 108.026 114.554 -0.223 0.000 3.022 275 T HA 0.361 4.711 4.350 -0.000 0.000 0.250 275 T C 1.604 176.314 174.700 0.017 0.000 1.060 275 T CA 0.462 62.551 62.100 -0.018 0.000 1.013 275 T CB -0.496 68.432 68.868 0.099 0.000 0.982 275 T HN 0.210 nan 8.240 nan 0.000 0.508 276 G N 1.676 110.485 108.800 0.015 0.000 2.168 276 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 276 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 276 G C 0.227 175.266 174.900 0.231 0.000 0.977 276 G CA 0.307 45.548 45.100 0.235 0.000 0.659 276 G HN 0.706 nan 8.290 nan 0.000 0.533 277 T N 1.759 116.382 114.554 0.116 0.000 2.871 277 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 277 T C 0.371 175.232 174.700 0.269 0.000 0.998 277 T CA 1.295 63.479 62.100 0.140 0.000 1.162 277 T CB 0.901 69.817 68.868 0.080 0.000 0.947 277 T HN 0.316 nan 8.240 nan 0.000 0.536 278 T N 4.806 119.526 114.554 0.278 0.000 2.881 278 T HA 0.547 4.897 4.350 -0.000 0.000 0.291 278 T C -0.514 174.310 174.700 0.206 0.000 0.990 278 T CA -0.935 61.350 62.100 0.308 0.000 0.976 278 T CB 1.392 70.345 68.868 0.140 0.000 0.970 278 T HN 0.767 nan 8.240 nan 0.000 0.438 279 Q N 1.699 121.677 119.800 0.298 0.000 2.534 279 Q HA 0.347 4.687 4.340 -0.000 0.000 0.290 279 Q C -0.525 175.637 176.000 0.271 0.000 0.991 279 Q CA -1.070 54.850 55.803 0.195 0.000 0.783 279 Q CB 0.838 29.741 28.738 0.276 0.000 1.470 279 Q HN 0.620 nan 8.270 nan 0.000 0.406 280 W N 0.640 122.115 121.300 0.291 0.000 2.494 280 W HA 0.077 4.737 4.660 -0.000 0.000 0.286 280 W C 0.060 176.795 176.519 0.360 0.000 1.218 280 W CA 0.389 57.925 57.345 0.318 0.000 1.313 280 W CB 0.607 30.174 29.460 0.178 0.000 1.105 280 W HN 0.613 nan 8.180 nan 0.000 0.561 281 E N 0.359 120.780 120.200 0.369 0.000 2.283 281 E HA 0.212 4.562 4.350 -0.000 0.000 0.271 281 E C -2.364 174.011 176.600 -0.375 0.000 1.031 281 E CA -2.598 53.849 56.400 0.079 0.000 0.868 281 E CB -0.274 29.421 29.700 -0.008 0.000 1.094 281 E HN -0.316 nan 8.360 nan 0.000 0.401 282 P HA -0.052 nan 4.420 nan 0.000 0.262 282 P C -1.888 174.969 177.300 -0.737 0.000 1.182 282 P CA -0.686 61.775 63.100 -1.066 0.000 0.761 282 P CB 0.156 31.524 31.700 -0.552 0.000 0.795 283 P HA -0.017 nan 4.420 nan 0.000 0.233 283 P C 0.836 177.783 177.300 -0.588 0.000 1.167 283 P CA 1.074 63.610 63.100 -0.941 0.000 0.770 283 P CB 0.163 30.649 31.700 -2.024 0.000 0.837 284 G N -0.026 108.494 108.800 -0.468 0.000 4.125 284 G HA2 0.253 4.213 3.960 -0.000 0.000 0.301 284 G HA3 0.253 4.213 3.960 -0.000 0.000 0.301 284 G C 0.047 174.825 174.900 -0.204 0.000 1.273 284 G CA -0.295 44.639 45.100 -0.277 0.000 1.095 284 G HN -0.006 nan 8.290 nan 0.000 0.582 285 R N 0.000 120.378 120.500 -0.204 0.000 2.786 285 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 285 R CA 0.000 56.015 56.100 -0.142 0.000 0.921 285 R CB 0.000 30.241 30.300 -0.099 0.000 0.687 285 R HN 0.000 nan 8.270 nan 0.000 0.535